53440764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 17 17 17 18 18 18 12 32 6 6 7 7 14 16 9 10 11 19 12 13 17 20 21 22 23 24 14 16 25 15 16 18 26 27 28 29 30 31 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 8 9 10 11 19 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2.866 5.4641 3.732 6.3301 7.1962 4.5981 6.3301 2.866 3.732 2.866 2 3.732 4.5981 4.5981 5.4641 5.4641 2 6.3301 2.866 3.0781 3.4766 2.31 1.4631 1.69 4.5981 1.69 1.4631 2.31 6.6401 6.8671 6.0201 2.3291 1 2.5 2.5 -2 -0.5 2 -1 -1 -0.5 -2 -0.5 0.5 -1 1 0.5 -0.5 -2.5 1 -0.38 -2.5826 -1.8923 0.0369 -0.19 -1.0369 -1.62 -1.9631 -2.81 -3.0369 0.4631 1.31 1.5369 0.69 3 8 8 8 8 8 8 8 9 9 12 13 14 15 11 12 13 14 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 324 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733800000000000000000000000000000000000000300000000000000000010000001E00040800000D0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0F00EC0400140040A10008080028008142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-2,4-dinitro-6-sec-butyl-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-butan-2-yl-3-methyl-2,4-dinitrophenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-butan-2-yl-3-methyl-2,4-dinitrophenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-butan-2-yl-3-methyl-2,4-dinitrophenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-butan-2-yl-3-methyl-2,4-dinitro-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-2,4-dinitro-6-sec-butyl-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14N2O5/c1-4-6(2)8-5-9(12(15)16)7(3)10(11(8)14)13(17)18/h5-6,14H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VXMMDZSFKWDUDJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.09027155 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=CC(=C(C(=C1O)[N+](=O)[O-])C)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=CC(=C(C(=C1O)[N+](=O)[O-])C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.09027155 18 1 0 1 0 0 0 0 1 -1